SSCHAcode python-sscha issues

SSCHAcode / python-sscha

The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).

GNU General Public License v3.0

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issues

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Informative error message when executing a Hessian calculation without loading or initializing the ensemble

#362 mesonepigreco opened 2 weeks ago
0
Local cluster (2FA bypass)

#337 mesonepigreco closed 5 months ago
0
AiiDAEnsemble: add missing `self.init()`

#335 bastonero closed 6 months ago
2
AiiDAEnsemble: missing the new `self.init()` after the calculation of the ensemble

#334 bastonero closed 6 months ago
0
Cluster module with active_shell does not work when the cluster displays a banner

#197 mesonepigreco opened 8 months ago
1
Error when executing in parallel and getting an imagiary frequency

#196 mesonepigreco opened 9 months ago
0
Fixed the issue #193.

#195 mesonepigreco opened 9 months ago
0
force_calculated not correctly updated when compute_ensemble is called

#193 mesonepigreco opened 9 months ago
2
Bump SSSP version to 1.3 in tests

#191 bastonero closed 9 months ago
0
Update python-testsuite.yml

#190 mesonepigreco closed 9 months ago
1
Diego thermodynamic fix

#189 diegomartinez2 closed 9 months ago
8
Patch 1.4.1

#188 mesonepigreco closed 9 months ago
0
Error compilation on HPC cluster

#183 DromaninCM closed 10 months ago
4
Error PyCall while installing with micromamba

#178 ccigna opened 11 months ago
1
ASR in 1D materials

#174 mesonepigreco opened 1 year ago
0
Error during Symmetrization with custom gradient.

#173 JonathanSchmidt1 opened 1 year ago
2
Error in using the new 1.4 version without JULIA

#171 mesonepigreco closed 1 year ago
6
Test for the vc-relax

#168 mesonepigreco closed 1 year ago
1
wrong units in Phonons.load_phonopy()

#167 kw600 opened 1 year ago
2
Added an error if no stress tensor is found

#166 mesonepigreco closed 1 year ago
2
vasp-phonopy-sscha problems

#164 caolz opened 1 year ago
11
Need an example SSCHA run with VASP

#161 chenyubi14 opened 1 year ago
11
Added MTP support in Ensemble.py and Relax.py

#159 Kurufinve closed 12 months ago
4
Fix: props not computed are not poped (AiiDA)

#158 bastonero closed 1 year ago
0
Issues encountered with manually submitting works

#152 woyolo990422 closed 1 year ago
4
The generated structural atoms are too closed

#151 woyolo990422 closed 1 year ago
2
Add a new explanation for the VC Relax

#150 mesonepigreco closed 1 year ago
1
A more explicit explanation of the variable cell relaxation output

#149 mesonepigreco closed 1 year ago
1
`Examples`: add a sscha-aiida example

#148 bastonero closed 1 year ago
0
Merge on a noncomputed ensemble

#147 gjoalland13 closed 1 year ago
1
Add an input validation for the cluster

#145 mesonepigreco opened 1 year ago
0
Rename README.md to README.rst

#144 mesonepigreco closed 1 year ago
0
Print the error message if a vc relax is selected but no pressure files are loaded

#142 mesonepigreco closed 1 year ago
0
Comply with `PEP 8` and `PEP 621` standards

#138 bastonero opened 1 year ago
21
A clearer error message when the cluster fails

#137 mesonepigreco opened 1 year ago
0
Fourier gradient

#136 mesonepigreco closed 1 year ago
0
Add an early interface with the AiiDA infrastructure

#134 bastonero closed 1 year ago
0
Add the `.gitignore` file

#133 bastonero closed 1 year ago
0
Ensemble.save() does not save forces, energies and stresses

#126 DjordjeDangic closed 1 year ago
4
Update Tutorial_PbTe.ipynb

#125 diegomartinez2 closed 1 year ago
0
problem about Symmetrize

#122 woyolo990422 closed 1 year ago
1
"RuntimeWarning: invalid value encountered in sqrt" in Ensemble.py:1670

#121 diegomartinez2 closed 1 year ago
1
add Slurm QOS parameter support

#120 eliheady closed 1 year ago
2
Error running SSCHA with symmetries

#119 FlemkMeserath closed 1 year ago
12
Timer

#118 mesonepigreco closed 1 year ago
0
Add a more advanced timing system that keeps tracks of nested functions and produce a good report

#117 mesonepigreco closed 1 year ago
0
sscha.Utilities.save_binary throws TypeError: cannot pickle '_thread.lock' object when trying to save sscha.Relax.SSCHA object into file

#114 Kurufinve opened 1 year ago
0
Avoid GenerateSupercellDyn in any function of python-sscha

#113 mesonepigreco closed 1 year ago
3
Imaginary part error (bug in CellConstructor?)

#112 bkchang closed 1 year ago
2
Fast parallelization of gradient calculation

#111 flibbi closed 1 year ago
0